logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC05218692

 MMsINC code: MMs01932376
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(CCCC)c1ccc(cc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C23H26N2O5/c1-3-4-14-30-18-7-5-17(6-8-18)21(26)19-20(16-9-11-24-12-10-16)25(13-15-29-2)23(28)22(19)27/h5-12,20,27H,3-4,13-15H2,1-2H3/t20-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=90.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.84168  SlogP: 3.5807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127234  Sterimol/B1: 5.03689  Sterimol/B2: 5.36944  Sterimol/B3: 6.01812
  Sterimol/B4: 6.78202  Sterimol/L: 17.8594 
 
 Surface and Volume Properties
  Accessible surface: 709.668  Positive charged surface: 513.299  Negative charged surface: 196.369  Volume: 398.375
  Hydrophobic surface: 556.839  Hydrophilic surface: 152.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01932375
IBS-ZINC05218692